Exploring inhomogeneous surfaces: Ti-rich SrTiO(110) reconstructions active learning.

The investigation of inhomogeneous surfaces, where various local structures coexist, is crucial for understanding interfaces of technological interest, yet it presents significant challenges. Here, we study the atomic configurations of the (2 × ) Ti-rich surfaces at (110)-oriented SrTiO by bringing together scanning tunneling microscopy and transferable neural-network force fields combined with evolutionary exploration. We leverage an active learning methodology to iteratively extend the training data as needed for different configurations.

Phonon Transport in Defect-Laden Bilayer Janus PtSTe Studied Using Neural-Network Force Fields.

We explore the phonon transport properties of defect-laden bilayer PtSTe using equilibrium molecular dynamics simulations based on a neural-network force field. Defects prove very efficient at depressing the thermal conductivity of the structure, and flower defects have a particularly powerful effect, comparable to that of double vacancies. Furthermore, the conductivity of the structure with flower defects exhibits an unusual temperature dependence due to structural instability at high temperatures.

Light-driven dynamical tuning of the thermal conductivity in ferroelectrics.

Dynamical tuning of the thermal conductivity in crystals, , is critical for thermal management applications, as well as for energy harvesting and the development of novel devices able to perform logic operations with phonons. Such a desired control can be achieved in functional materials that experience large structural and phonon variations as a result of field-induced phase transformations. However, this approach is only practical within reduced temperature intervals containing zero-bias phase transition points, since otherwise the necessary driving fields become excessively large and the materials' performances are detrimentally affected.

Electron-Induced Nonmonotonic Pressure Dependence of the Lattice Thermal Conductivity of θ-TaN.

Recent theoretical and experimental research suggests that θ-TaN is a semimetal with high thermal conductivity (κ), primarily due to the contribution of phonons (κ_{ph}). By using first-principles calculations, we show a nonmonotonic pressure dependence of the κ of θ-TaN. κ_{ph} first increases until it reaches a maximum at around 60 GPa, and then decreases.

Quantitative Predictions of the Thermal Conductivity in Transition Metal Dichalcogenides: Impact of Point Defects in MoS and WS Monolayers.

Transition metal dichalcogenides are investigated for various applications at the nanoscale because of their unique combination of properties and dimensionality. For many of the anticipated applications, heat conduction plays an important role. At the same time, these materials often contain relatively large amounts of point defects.